Try beta.chemspider
N-[5-Amino-4-(1,3-benzothiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]-1H-indole-3-carboxamide
c1ccc2c(c1)c(c[nH]2)C(=O)NN3CC(=O)C(=C3N)c4nc5ccccc5s4
InChI=1S/C20H15N5O2S/c21-18-17(20-23-14-7-3-4-8-16(14)28-20)15(26)10-25(18)24-19(27)12-9-22-13-6-2-1-5-11(12)13/h1-9,22H,10,21H2,(H,24,27)
QLPJOBBIJIWDOA-UHFFFAOYSA-N
CSID:1758225, http://www.chemspider.com/Chemical-Structure.1758225.html (accessed 14:43, May 21, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.81 (Adapted Stein & Brown method) Melting Pt (deg C): 293.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-016 (Modified Grain method) Subcooled liquid VP: 8.36E-013 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 48.52 log Kow used: 0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.62E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.985E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (KowWin est) Log Kaw used: -21.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7233 Biowin2 (Non-Linear Model) : 0.1359 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3428 (weeks-months) Biowin4 (Primary Survey Model) : 3.3084 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5717 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3574 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.11E-010 Pa (8.36E-013 mm Hg) Log Koa (Koawin est ): 22.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E+004 Octanol/air (Koa) model: 6.12E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.2755 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.101E+005 Log Koc: 5.042 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.89 (estimated) Volatilization from Water: Henry LC: 7.62E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.514E+020 hours (6.31E+018 days) Half-Life from Model Lake : 1.652E+021 hours (6.883E+019 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.32e-010 1.1 1000 Water 41.8 900 1000 Soil 58.1 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.04e+003 hr
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